70545718
  -OEChem-04272401222D

 44 44  0     1  0  0  0  0  0999 V2000
    5.4641   -1.5600    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    0.4400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    4.9400    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7320   -1.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8660   -3.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.0600    0.0000 C   0  0  3  0  0  0  0  0  0  0  0  0
    2.8660   -4.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -0.0600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -4.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -5.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -2.5600    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    1.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    1.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981    2.9400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    3.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641    4.4400    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9441   -3.1426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3426   -2.4523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.5200   -0.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.1215   -1.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6540   -2.4774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.2554   -3.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.5981   -1.6800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0781   -4.6426    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.4766   -3.9523    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.3860    0.5226    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9875   -0.1677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.7880   -3.9774    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3894   -4.6677    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.3800   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.0000   -6.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6200   -5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.8441   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.4641   -3.1800    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.0841   -2.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    1.6300    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.8671    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.0611    3.2500    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.3301    5.5600    0.0000 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  8  1  0  0  0  0
  1 13  1  0  0  0  0
  2 10  1  0  0  0  0
  2 14  1  0  0  0  0
  3 20  1  0  0  0  0
  3 44  1  0  0  0  0
  4 20  2  0  0  0  0
  5  6  1  0  0  0  0
  5  7  1  0  0  0  0
  5 21  1  0  0  0  0
  5 22  1  0  0  0  0
  6  8  1  0  0  0  0
  6 23  1  0  0  0  0
  6 24  1  0  0  0  0
  7  9  1  0  0  0  0
  7 25  1  0  0  0  0
  7 26  1  0  0  0  0
  8 10  1  0  0  0  0
  8 27  1  0  0  0  0
  9 11  1  0  0  0  0
  9 28  1  0  0  0  0
  9 29  1  0  0  0  0
 10 30  1  0  0  0  0
 10 31  1  0  0  0  0
 11 12  1  0  0  0  0
 11 32  1  0  0  0  0
 11 33  1  0  0  0  0
 12 34  1  0  0  0  0
 12 35  1  0  0  0  0
 12 36  1  0  0  0  0
 13 37  1  0  0  0  0
 13 38  1  0  0  0  0
 13 39  1  0  0  0  0
 14 15  2  0  0  0  0
 14 16  1  0  0  0  0
 15 17  1  0  0  0  0
 15 40  1  0  0  0  0
 16 18  2  0  0  0  0
 16 41  1  0  0  0  0
 17 19  2  0  0  0  0
 17 42  1  0  0  0  0
 18 19  1  0  0  0  0
 18 43  1  0  0  0  0
 19 20  1  0  0  0  0
M  END
> <PUBCHEM_COMPOUND_CID>
70545718

> <PUBCHEM_COMPOUND_CANONICALIZED>
1

> <PUBCHEM_CACTVS_COMPLEXITY>
259

> <PUBCHEM_CACTVS_HBOND_ACCEPTOR>
4

> <PUBCHEM_CACTVS_HBOND_DONOR>
1

> <PUBCHEM_CACTVS_ROTATABLE_BOND>
10

> <PUBCHEM_CACTVS_SUBSKEYS>
AAADceB4OAAAAAAAAAAAAAAAAAAAAAAAAAAwAAAAAAAAAAABAAAAGgAACAAADBSgmAIyDoAABgCIAiDSCAACCAAkIAAIiAEGCMgNJjKENRqCeSCkwBEKuYeI7KzOIAAAAAAAAABAAAAAAAAAAAAAAAAAAA==

> <PUBCHEM_IUPAC_OPENEYE_NAME>
4-(2-methoxyoctoxy)benzoic acid

> <PUBCHEM_IUPAC_CAS_NAME>
4-(2-methoxyoctoxy)benzoic acid

> <PUBCHEM_IUPAC_NAME_MARKUP>
4-(2-methoxyoctoxy)benzoic acid

> <PUBCHEM_IUPAC_NAME>
4-(2-methoxyoctoxy)benzoic acid

> <PUBCHEM_IUPAC_SYSTEMATIC_NAME>
4-(2-methoxyoctoxy)benzoic acid

> <PUBCHEM_IUPAC_TRADITIONAL_NAME>
4-(2-methoxyoctoxy)benzoic acid

> <PUBCHEM_IUPAC_INCHI>
InChI=1S/C16H24O4/c1-3-4-5-6-7-15(19-2)12-20-14-10-8-13(9-11-14)16(17)18/h8-11,15H,3-7,12H2,1-2H3,(H,17,18)

> <PUBCHEM_IUPAC_INCHIKEY>
OSLOTMDVBAYQTJ-UHFFFAOYSA-N

> <PUBCHEM_XLOGP3_AA>
4.2

> <PUBCHEM_EXACT_MASS>
280.16745924

> <PUBCHEM_MOLECULAR_FORMULA>
C16H24O4

> <PUBCHEM_MOLECULAR_WEIGHT>
280.36

> <PUBCHEM_OPENEYE_CAN_SMILES>
CCCCCCC(COC1=CC=C(C=C1)C(=O)O)OC

> <PUBCHEM_OPENEYE_ISO_SMILES>
CCCCCCC(COC1=CC=C(C=C1)C(=O)O)OC

> <PUBCHEM_CACTVS_TPSA>
55.8

> <PUBCHEM_MONOISOTOPIC_WEIGHT>
280.16745924

> <PUBCHEM_TOTAL_CHARGE>
0

> <PUBCHEM_HEAVY_ATOM_COUNT>
20

> <PUBCHEM_ATOM_DEF_STEREO_COUNT>
0

> <PUBCHEM_ATOM_UDEF_STEREO_COUNT>
1

> <PUBCHEM_BOND_DEF_STEREO_COUNT>
0

> <PUBCHEM_BOND_UDEF_STEREO_COUNT>
0

> <PUBCHEM_ISOTOPIC_ATOM_COUNT>
0

> <PUBCHEM_COMPONENT_COUNT>
1

> <PUBCHEM_CACTVS_TAUTO_COUNT>
-1

> <PUBCHEM_COORDINATE_TYPE>
1
5
255

> <PUBCHEM_BONDANNOTATIONS>
14  15  8
14  16  8
15  17  8
16  18  8
17  19  8
18  19  8
8  6  3

$$$$